5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1H-1,2,3,4-tetrazole

• ChemBase ID: 734444
• Molecular Formular: C16H16N4O3
• Molecular Mass: 312.32324
• Monoisotopic Mass: 312.12224039
• SMILES: n1n[nH]c(n1)c1ccc(c2cc(c(c(c2)OC)OC)OC)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1ccc(cc1)c1nnn[nH]1
• InChI: InChI=1S/C16H16N4O3/c1-21-13-8-12(9-14(22-2)15(13)23-3)10-4-6-11(7-5-10)16-17-19-20-18-16/h4-9H,1-3H3,(H,17,18,19,20)
• InChIKey: VLKGEFSOQAMNKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1H-1,2,3,4-tetrazole
• IUPAC Traditional name: 5-[4-(3,4,5-trimethoxyphenyl)phenyl]-1H-1,2,3,4-tetrazole
• Synonyms: 5-(3',4',5'-trimethoxybiphenyl-4-yl)-1H-tetrazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.2954645
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3406773
• LogD (pH = 7.4): 0.8296762
• Log P: 2.4280174
• Molar Refractivity: 97.946 cm^3
• Polarizability: 34.159256 Å^3
• Polar Surface Area: 82.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.18
• LOG S: -3.34
• Polar Surface Area: 82.15 Å^2
• Rotatable Bonds: 5